Purpose: Drug metabolism and pharmacokinetics (DMPK) assessment has come to occupy a place of interest\r\nduring the early stages of drug discovery today. The use of computer modelling to predict the DMPK and toxicity\r\nproperties of a natural product library derived from medicinal plants from Central Africa (named ConMedNP).\r\nMaterial from some of the plant sources are currently employed in African Traditional Medicine.\r\nMethods: Computer-based methods are slowly gaining ground in this area and are often used as preliminary\r\ncriteria for the elimination of compounds likely to present uninteresting pharmacokinetic profiles and unacceptable\r\nlevels of toxicity from the list of potential drug candidates, hence cutting down the cost of discovery of a drug.\r\nIn the present study, we present an in silico assessment of the DMPK and toxicity profile of a natural product library\r\ncontaining ~3,200 compounds, derived from 379 species of medicinal plants from 10 countries in the Congo Basin\r\nforests and savannas, which have been published in the literature. In this analysis, we have used 46 computed\r\nphysico-chemical properties or molecular descriptors to predict the absorption, distribution, metabolism and\r\nelimination and toxicity (ADMET) of the compounds.\r\nResults: This survey demonstrated that about 45% of the compounds within the ConMedNP compound library are\r\ncompliant, having properties which fall within the range of ADME properties of 95% of currently known drugs,\r\nwhile about 69% of the compounds have = 2 violations. Moreover, about 73% of the compounds within the\r\ncorresponding ââ?¬Å?drug-likeââ?¬Â subset showed compliance.\r\nConclusions: In addition to the verified levels of ââ?¬Å?drug-likenessââ?¬Â, diversity and the wide range of measured\r\nbiological activities, the compounds from medicinal plants in Central Africa show interesting DMPK profiles and\r\nhence could represent an important starting point for hit/lead discovery
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